About N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 137370829) has the molecular formula C24H22Cl2FN7O3S
and a molecular weight of 578.46 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide |
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| PubChem CID | 137370829 |
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| Molecular Formula | C24H22Cl2FN7O3S |
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| Molecular Weight | 578.46 g/mol |
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| Exact Mass | 577.09 |
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| IUPAC Name | N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide |
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| SMILES | O=S(=O)(CCN1CCOCC1)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cnc1Cl |
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| InChI | InChI=1S/C24H22Cl2FN7O3S/c25-17-12-16(1-2-18(17)27)31-24-22-20(29-14-30-24)4-3-19(32-22)15-11-21(23(26)28-13-15)33-38(35,36)10-7-34-5-8-37-9-6-34/h1-4,11-14,33H,5-10H2,(H,29,30,31) |
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| InChIKey | FHWOVTFGCLEUJL-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 122.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.46 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (CID 137370829) is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is O=S(=O)(CCN1CCOCC1)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cnc1Cl.
What is the InChIKey of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The InChIKey is FHWOVTFGCLEUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN7O3S/c25-17-12-16(1-2-18(17)27)31-24-22-20(29-14-30-24)4-3-19(32-22)15-11-21(23(26)28-13-15)33-38(35,36)10-7-34-5-8-37-9-6-34/h1-4,11-14,33H,5-10H2,(H,29,30,31).
What are the key properties of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 578.46 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 137370829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).